WebMO Job Summary
508364: C4H8O3 cis ozonide of trans 2-butene, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
4
H
8
O
3
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-382.81277476 Hartree
ZPE
0.123774 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-382.682528 Hartree
Enthalpy
-382.681584 Hartree
Free Energy
-382.719314 Hartree
C
v
23.760 cal/mol-K
Entropy
79.411 cal/mol-K
Dipole Moment
2.0330 Debye
Server
batch (521407)
CPU time
596.5 sec
Geometry Sequence Energies
Step
Energy
0
-382.804365045
1
-382.812005489
2
-382.812644878
3
-382.812763070
4
-382.812773799
5
-382.812774760
6
-382.812774760
7
-382.812774760
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.73640
0.19134570757
b
2.09875
0.07000676448
c
1.69055
0.05639067811
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
-68.9651
1.8274
2
A'
143.2033
2.1579
3
A'
216.5892
1.0888
4
A"
221.4110
0.0468
5
A'
284.3318
5.0151
6
A"
365.7608
0.0233
7
A"
487.4072
4.7079
8
A'
501.5404
4.1507
9
A"
698.3201
1.8574
10
A'
700.0795
5.4130
11
A'
842.7781
14.9215
12
A'
888.7854
22.7995
13
A"
893.8044
6.2960
14
A"
931.4372
14.1593
15
A'
938.6190
10.4891
16
A"
1107.3619
5.4211
17
A"
1135.7684
118.0592
18
A'
1138.5358
47.3655
19
A"
1162.0235
26.1964
20
A'
1176.1293
13.5417
21
A'
1202.5146
51.0125
22
A"
1345.5010
0.3758
23
A'
1395.4779
27.0237
24
A"
1410.9560
35.0719
25
A'
1427.9924
3.5410
26
A"
1443.9685
69.6184
27
A'
1477.7733
5.1623
28
A"
1512.6090
0.5444
29
A"
1515.2296
0.5067
30
A'
1516.9449
6.9896
31
A'
1518.4377
7.6380
32
A"
2973.8162
17.9973
33
A'
2986.0485
146.0265
34
A"
3073.7139
13.0140
35
A'
3073.8463
2.2301
36
A"
3147.5937
1.3337
37
A'
3147.7144
20.7022
38
A"
3163.0829
5.3683
39
A'
3163.3186
20.4788
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609